methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate

C22H28N6O5S — CID 122527751

IUPACmethyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H28N6O5S/c1-9-15(20-27-16-10(2)23-6-5-14(16)34-20)19(26-13-7-12(8-29)17(30)18(13)31)28-22(24-9)25-11(3)21(32)33-4/h5-6,11-13,17-18,29-31H,7-8H2,1-4H3,(H2,24,25,26,28)/t11-,12-,13-,17-,18+/m1/s1
InChIKeyPADOMGQSUSWCDC-WYEVINAZSA-N
MW488.57 g/mol
LogP1.25
Rot. Bonds7

About methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate

methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate (PubChem CID 122527751) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate
PubChem CID122527751
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Namemethyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H28N6O5S/c1-9-15(20-27-16-10(2)23-6-5-14(16)34-20)19(26-13-7-12(8-29)17(30)18(13)31)28-22(24-9)25-11(3)21(32)33-4/h5-6,11-13,17-18,29-31H,7-8H2,1-4H3,(H2,24,25,26,28)/t11-,12-,13-,17-,18+/m1/s1
InChIKeyPADOMGQSUSWCDC-WYEVINAZSA-N
XLogP1.25
TPSA162.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate (CID 122527751) is methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate is COC(=O)[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate?
The InChIKey is PADOMGQSUSWCDC-WYEVINAZSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-9-15(20-27-16-10(2)23-6-5-14(16)34-20)19(26-13-7-12(8-29)17(30)18(13)31)28-22(24-9)25-11(3)21(32)33-4/h5-6,11-13,17-18,29-31H,7-8H2,1-4H3,(H2,24,25,26,28)/t11-,12-,13-,17-,18+/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate?
methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate has a molecular weight of 488.57 g/mol, XLogP of 1.25, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 122527751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).